Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['N', 'U'] Prototype label? A2B_cF12_225_c_a Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 6.0034e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_092734621094_002-and-MO_959249795837_003-1711748149-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'U'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[6.0034, 0, 0], [0, 6.0034, 0], [0, 0, 6.0034]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. 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Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. 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Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[ 3.91375 4.99669 4.99669 -0. -0. -0. ] [ 4.99669 3.91374 4.99669 0. -0. 0. ] [ 4.99669 4.99669 3.91375 0. 0. 0. ] [-0. 0. 0. -1.06786 0. -0. ] [-0. -0. 0. 0. -1.06786 -0. ] [-0. 0. 0. -0. -0. -1.06786]] 95%% Error estimate [ASE units]: [[0.00005 0.00007 0.00007 0. 0.00001 0. ] [0.00007 0.00005 0.00007 0.00001 0.00002 0. ] [0.00007 0.00007 0.00005 0. 0.00003 0.00001] [0. 0.00001 0. 0.00001 0. 0. ] [0.00001 0.00002 0.00003 0. 0.00001 0. ] [0. 0. 0.00001 0. 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000004 R E S U L T S Elastic constants [GPa]: [[ 627.05119 800.55875 800.55874 -0.00001 -0.00054 -0. ] [ 800.55875 627.05105 800.55872 0.00001 -0. 0.00001] [ 800.55874 800.55872 627.05123 0.00068 0.00001 0.0004 ] [ -0.00001 0.00001 0.00068 -171.09069 0.00002 -0.00001] [ -0.00054 -0. 0.00001 0.00002 -171.09067 -0.00002] [ -0. 0.00001 0.0004 -0.00001 -0.00002 -171.09068]] 95 %% Error estimate [GPa]: [[0.00792 0.01099 0.01108 0.00069 0.00127 0.00012] [0.01099 0.00791 0.01066 0.00102 0.00241 0.00002] [0.01108 0.01066 0.00784 0.00064 0.0053 0.00168] [0.00069 0.00102 0.00064 0.00231 0.00005 0.00005] [0.00127 0.00241 0.0053 0.00005 0.0022 0.00002] [0.00012 0.00002 0.00168 0.00005 0.00002 0.00228]] Maximum deviation from material symmetry [GPa] = 0.00068 Bulk modulus [GPa] = 742.72288 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [627.0511887201679, 800.5587516106413, -171.09069106272472] WARNING: Nearest isotropic state not computed.